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Hi developers,
I'm trying to use the PF keyword with PBMetaD using Lammps compiled with Plumed 2.9. And it seems to be giving some issues when dealing with multiple PFs containing degenerate groups…
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Hello,
I am trying to run MetaD simulation (on Mac M2) with OpenMM-PLUMED. However, despite many efforts I have not been able to run the simulation due to one of the following errors:
1- Looking for…
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I am opening this thread to coordinate contributions to new tutorials for use in the OpenMM 8 paper.
I'll keep this list updated with the discussion below:
- [ ] Extend `openmm-cookbook` to build …
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Dear Dr. Ragnar Bjornsson:
I am a PhD student in Theoretical Chemistry, and I would like to follow your program to provide an interface to OpenMM for our group's own QM program, but I don't want to w…
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Hi all,
I have run a well-tempered metadynamics simulations on NAMD with colvars for biasing the CV. I am writing to ask if there is any COLVARS module/method which can calculate the biasing force…
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**Describe the bug**
In the output of GFN-FF molecular dynamics for a sphere of 500 water molecules (and other systems) the total energy and the potential energy in xtb.trj file show a nonphysical tr…
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Hello,
I am trying to run a Metadynamics Metainference simulation with multi replicas using OpenMM and Plumed. I am using the [OpenMM-Plumed](https://github.com/openmm/openmm-plumed) plugin to add …
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When I use QMMM theory combined with NEB-TS, I encounter a bug.
Haha, I’ve encountered a problem again and have to bother you once more. Please forgive me, as I am a novice. During the execution of…
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Multicol files in their current states are great in 1D and 2D because they are read seamlessly by many plotting programs. In 3D they can get quite bulky, and plotting becomes less straightforward anyw…
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Please pull the required files from (https://gitlab.mpcdf.mpg.de/samsstud/nobel-prize-project.git) to use Metadynamics and get_job.
The below command was used in the cluster with pyiron/latest (Pytho…